CID 61858

1,6-diisocyanato-2,2,4-trimethylhexane

Structural Information

Molecular Formula
C11H18N2O2
SMILES
CC(CCN=C=O)CC(C)(C)CN=C=O
InChI
InChI=1S/C11H18N2O2/c1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h10H,4-7H2,1-3H3
InChIKey
ATOUXIOKEJWULN-UHFFFAOYSA-N
Compound name
1,6-diisocyanato-2,2,4-trimethylhexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

42330
Patents

210.13683 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.144106 149.1
[M+Na]+ 233.126048 154.9
[M-H]- 209.129554 151.8
[M+NH4]+ 228.170653 168.8
[M+K]+ 249.099988 154.5
[M+H-H2O]+ 193.134090 143.2
[M+HCOO]- 255.135031 175.1
[M+CH3COO]- 269.150681 197.4
[M+Na-2H]- 231.111496 154.7
[M]+ 210.13628142 153.4
[M]- 210.13737858 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe